4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

C23H21F3N4O — CID 118085837

IUPAC4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ncc(C(F)(F)F)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H21F3N4O/c1-15-21(20(31)14-29-9-3-2-4-10-29)22-19(11-17(13-28-22)23(24,25)26)30(15)18-7-5-16(12-27)6-8-18/h5-8,11,13H,2-4,9-10,14H2,1H3
InChIKeyHFWRAYLPKDEKGY-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.89
Rot. Bonds4

About 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 118085837) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID118085837
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ncc(C(F)(F)F)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H21F3N4O/c1-15-21(20(31)14-29-9-3-2-4-10-29)22-19(11-17(13-28-22)23(24,25)26)30(15)18-7-5-16(12-27)6-8-18/h5-8,11,13H,2-4,9-10,14H2,1H3
InChIKeyHFWRAYLPKDEKGY-UHFFFAOYSA-N
XLogP4.89
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 118085837) is 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is Cc1c(C(=O)CN2CCCCC2)c2ncc(C(F)(F)F)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is HFWRAYLPKDEKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O/c1-15-21(20(31)14-29-9-3-2-4-10-29)22-19(11-17(13-28-22)23(24,25)26)30(15)18-7-5-16(12-27)6-8-18/h5-8,11,13H,2-4,9-10,14H2,1H3.
What are the key properties of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 426.44 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 118085837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).